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{
"id": "mp-1217184",
"created_at": "2022-09-04T14:45:39.397668Z",
"structure_string": "Y19 Mg97\n1.0\n-5.626640 -5.590796 5.590796\n-5.626640 5.590796 -5.590796\n-0.000000 -22.707728 -22.707728\nY Mg\n19 97\ndirect\n0.122147 0.501129 0.249960 Y\n0.622107 0.001619 0.500000 Y\n0.122147 0.501129 0.750040 Y\n0.624579 0.001139 -0.000000 Y\n0.501129 0.122147 0.249960 Y\n0.001619 0.622107 0.500000 Y\n0.501129 0.122147 0.750040 Y\n0.001139 0.624579 0.000000 Y\n0.688844 0.688844 0.155741 Y\n0.189149 0.189149 0.405639 Y\n0.689721 0.689721 0.655764 Y\n0.187430 0.187430 0.906209 Y\n0.187430 0.187430 0.093791 Y\n0.689721 0.689721 0.344236 Y\n0.189149 0.189149 0.594361 Y\n0.688844 0.688844 0.844259 Y\n0.500433 0.500433 0.249946 Y\n0.000535 0.000535 0.500000 Y\n0.500433 0.500433 0.750054 Y\n0.389861 0.674513 -0.000000 Mg\n0.889466 0.172739 0.250010 Mg\n0.389199 0.672675 0.500000 Mg\n0.889466 0.172739 0.749990 Mg\n0.551023 0.163585 0.081739 Mg\n0.051782 0.663920 0.331900 Mg\n0.551389 0.163984 0.581926 Mg\n0.051863 0.663233 0.831676 Mg\n0.051863 0.663233 0.168324 Mg\n0.551389 0.163984 0.418074 Mg\n0.051782 0.663920 0.668100 Mg\n0.551023 0.163585 0.918261 Mg\n0.674513 0.389861 0.000000 Mg\n0.172739 0.889466 0.250010 Mg\n0.672675 0.389199 0.500000 Mg\n0.172739 0.889466 0.749990 Mg\n0.663233 0.051863 0.168324 Mg\n0.163984 0.551389 0.418074 Mg\n0.663920 0.051782 0.668100 Mg\n0.163585 0.551023 0.918261 Mg\n0.163585 0.551023 0.081739 Mg\n0.663920 0.051782 0.331900 Mg\n0.163984 0.551389 0.581926 Mg\n0.663233 0.051863 0.831676 Mg\n0.970496 0.970496 0.178446 Mg\n0.470138 0.470138 0.428585 Mg\n0.970297 0.970297 0.678746 Mg\n0.468333 0.468333 0.928450 Mg\n0.805194 0.479103 0.097047 Mg\n0.305629 0.978379 0.346943 Mg\n0.805392 0.478313 0.596963 Mg\n0.305440 0.979106 0.846947 Mg\n0.479103 0.805194 0.097047 Mg\n0.978379 0.305629 0.346943 Mg\n0.478313 0.805392 0.596963 Mg\n0.979106 0.305440 0.846947 Mg\n0.468333 0.468333 0.071550 Mg\n0.970297 0.970297 0.321254 Mg\n0.470138 0.470138 0.571415 Mg\n0.970496 0.970496 0.821554 Mg\n0.979106 0.305440 0.153053 Mg\n0.478313 0.805392 0.403037 Mg\n0.978379 0.305629 0.653057 Mg\n0.479103 0.805194 0.902953 Mg\n0.305440 0.979106 0.153053 Mg\n0.805392 0.478313 0.403037 Mg\n0.305629 0.978379 0.653057 Mg\n0.805194 0.479103 0.902953 Mg\n0.999635 0.999635 0.000000 Mg\n0.369425 0.189260 0.000000 Mg\n0.867935 0.688976 0.249952 Mg\n0.368455 0.189174 0.500000 Mg\n0.867935 0.688976 0.750048 Mg\n0.773786 0.405208 0.202595 Mg\n0.273443 0.904931 0.452605 Mg\n0.773383 0.405062 0.702695 Mg\n0.274305 0.904682 0.952588 Mg\n0.274305 0.904682 0.047412 Mg\n0.773383 0.405062 0.297305 Mg\n0.273443 0.904931 0.547395 Mg\n0.773786 0.405208 0.797405 Mg\n0.189260 0.369425 -0.000000 Mg\n0.688976 0.867935 0.249952 Mg\n0.189174 0.368455 0.500000 Mg\n0.688976 0.867935 0.750048 Mg\n0.904682 0.274305 0.047412 Mg\n0.405062 0.773383 0.297305 Mg\n0.904931 0.273443 0.547395 Mg\n0.405208 0.773786 0.797405 Mg\n0.405208 0.773786 0.202595 Mg\n0.904931 0.273443 0.452605 Mg\n0.405062 0.773383 0.702695 Mg\n0.904682 0.274305 0.952588 Mg\n0.719217 0.719217 0.044451 Mg\n0.220383 0.220383 0.294257 Mg\n0.719754 0.719754 0.544423 Mg\n0.219911 0.219911 0.794457 Mg\n0.814727 0.005904 0.092601 Mg\n0.315372 0.505937 0.342205 Mg\n0.815548 0.006087 0.592286 Mg\n0.315568 0.506138 0.842373 Mg\n0.005904 0.814727 0.092601 Mg\n0.505937 0.315372 0.342205 Mg\n0.006087 0.815548 0.592286 Mg\n0.506138 0.315568 0.842373 Mg\n0.219911 0.219911 0.205543 Mg\n0.719754 0.719754 0.455577 Mg\n0.220383 0.220383 0.705743 Mg\n0.719217 0.719217 0.955549 Mg\n0.506138 0.315568 0.157627 Mg\n0.006087 0.815548 0.407714 Mg\n0.505937 0.315372 0.657795 Mg\n0.005904 0.814727 0.907399 Mg\n0.315568 0.506138 0.157627 Mg\n0.815548 0.006087 0.407714 Mg\n0.315372 0.505937 0.657795 Mg\n0.814727 0.005904 0.907399 Mg\n",
"nsites": 116,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.351819439129215,
"density_atomic": 0.04059771022304738,
"volume": 2857.304004651637,
"volume_molar": 14.833695612175735,
"formula_full": "Y19 Mg97",
"formula_reduced": "Y19Mg97",
"formula_anonymous": "A19B97",
"energy": -283.08480185,
"energy_per_atom": -2.4403862228448276,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.08480185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.655000Z",
"spacegroup": 38
},
{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
"nsites": 123,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.88357778360348,
"density_atomic": 0.03444103487830956,
"volume": 3571.321257755339,
"volume_molar": 17.485365295433247,
"formula_full": "Ba20 Hg103",
"formula_reduced": "Ba20Hg103",
"formula_anonymous": "A20B103",
"energy": -107.2621829,
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"band_gap": 0.1802999999999999,
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"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
},
{
"id": "mp-531949",
"created_at": "2022-09-04T14:41:54.642281Z",
"structure_string": "Li23 Mn20 As20\n1.0\n4.436722 0.000000 0.000000\n0.000000 4.436722 0.000000\n0.000000 0.000000 55.408413\nLi Mn As\n23 20 20\ndirect\n0.000000 0.500000 0.050441 Li\n0.000000 0.500000 0.149981 Li\n0.000000 0.500000 0.249952 Li\n0.000000 0.500000 0.449967 Li\n0.000000 0.500000 0.649080 Li\n0.000000 0.500000 0.750026 Li\n0.000000 0.500000 0.850975 Li\n0.000000 0.000000 0.826041 Li\n0.500000 0.000000 0.050441 Li\n0.500000 0.000000 0.249952 Li\n0.500000 0.000000 0.149981 Li\n0.500000 0.000000 0.350024 Li\n0.500000 0.000000 0.550011 Li\n0.500000 0.000000 0.449967 Li\n0.500000 0.000000 0.750026 Li\n0.500000 0.000000 0.649080 Li\n0.500000 0.500000 0.673993 Li\n0.500000 0.000000 0.850975 Li\n0.500000 0.000000 0.948833 Li\n0.500000 0.500000 0.973773 Li\n0.000000 0.500000 0.350024 Li\n0.000000 0.500000 0.550011 Li\n0.000000 0.500000 0.948833 Li\n0.000000 0.500000 0.001272 Mn\n0.000000 0.500000 0.100059 Mn\n0.000000 0.500000 0.199978 Mn\n0.000000 0.500000 0.300065 Mn\n0.000000 0.500000 0.399996 Mn\n0.000000 0.500000 0.499960 Mn\n0.000000 0.500000 0.599728 Mn\n0.000000 0.500000 0.798752 Mn\n0.000000 0.500000 0.899929 Mn\n0.500000 0.000000 0.001272 Mn\n0.500000 0.000000 0.199978 Mn\n0.500000 0.000000 0.100059 Mn\n0.500000 0.000000 0.399996 Mn\n0.500000 0.000000 0.300065 Mn\n0.500000 0.000000 0.499960 Mn\n0.500000 0.000000 0.701300 Mn\n0.500000 0.000000 0.599728 Mn\n0.500000 0.000000 0.899929 Mn\n0.500000 0.000000 0.798752 Mn\n0.000000 0.500000 0.701300 Mn\n0.000000 0.000000 0.077469 As\n0.000000 0.000000 0.177035 As\n0.000000 0.000000 0.277070 As\n0.000000 0.000000 0.576956 As\n0.000000 0.000000 0.775382 As\n0.000000 0.000000 0.876768 As\n0.500000 0.500000 0.024884 As\n0.500000 0.500000 0.122679 As\n0.500000 0.500000 0.222953 As\n0.500000 0.500000 0.422911 As\n0.500000 0.500000 0.322945 As\n0.500000 0.500000 0.522906 As\n0.500000 0.500000 0.623020 As\n0.500000 0.500000 0.823172 As\n0.500000 0.500000 0.923111 As\n0.500000 0.500000 0.724712 As\n0.000000 0.000000 0.377070 As\n0.000000 0.000000 0.477077 As\n0.000000 0.000000 0.676790 As\n0.000000 0.000000 0.976623 As\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 4.197201963856115,
"density_atomic": 0.05776175814792478,
"volume": 1090.6870223489452,
"volume_molar": 10.425826624905737,
"formula_full": "Li23 Mn20 As20",
"formula_reduced": "Li23(MnAs)20",
"formula_anonymous": "A20B20C23",
"energy": -336.74417552,
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"energy_uncorrected": -336.74417552,
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"is_magnetic": true,
"total_magnetization": 81.0891073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.367000Z",
"spacegroup": 99
},
{
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"id": "mp-680302",
"created_at": "2022-09-04T14:41:46.358370Z",
"structure_string": "Ca62 Sn40\n1.0\n-6.285881 6.285881 20.111175\n6.285881 -6.285881 20.111175\n6.285881 6.285881 -20.111175\nCa Sn\n62 40\ndirect\n0.558896 0.849806 0.134588 Ca\n0.202326 0.074582 0.701346 Ca\n0.164000 0.664000 0.500000 Ca\n0.573515 0.073515 0.500000 Ca\n0.664000 0.164000 0.500000 Ca\n0.926485 0.426485 0.500000 Ca\n0.499021 0.797674 0.872256 Ca\n0.157684 0.001150 0.264512 Ca\n0.736638 0.893172 0.735488 Ca\n0.797674 0.925418 0.298654 Ca\n0.998850 0.263362 0.156534 Ca\n0.342316 0.606828 0.843466 Ca\n0.842316 0.998850 0.735488 Ca\n0.574582 0.702326 0.701346 Ca\n0.941104 0.075692 0.290910 Ca\n0.663164 0.163164 0.826328 Ca\n0.425418 0.297674 0.298654 Ca\n0.373236 0.500980 0.298654 Ca\n0.424308 0.558896 0.709090 Ca\n0.075692 0.784783 0.134588 Ca\n0.000980 0.873236 0.298654 Ca\n0.500980 0.202326 0.127744 Ca\n0.336000 0.836000 0.500000 Ca\n0.336836 0.836836 0.173672 Ca\n0.999020 0.126764 0.701346 Ca\n0.236638 0.501150 0.843466 Ca\n0.215217 0.349806 0.290910 Ca\n0.893172 0.157684 0.156534 Ca\n0.925418 0.626764 0.127744 Ca\n0.126764 0.425418 0.127744 Ca\n0.250000 0.750000 0.500000 Ca\n0.715217 0.424308 0.865412 Ca\n0.393172 0.236638 0.735488 Ca\n0.763362 0.498850 0.156534 Ca\n0.073515 0.573515 0.500000 Ca\n0.501150 0.657684 0.264512 Ca\n0.702326 0.000980 0.127744 Ca\n0.784783 0.650194 0.709090 Ca\n0.284783 0.575692 0.134588 Ca\n0.074582 0.373236 0.872256 Ca\n0.836000 0.336000 0.500000 Ca\n0.873236 0.574582 0.872256 Ca\n0.106828 0.842316 0.843466 Ca\n0.849806 0.715217 0.290910 Ca\n0.657684 0.393172 0.156534 Ca\n0.001150 0.736638 0.843466 Ca\n0.750000 0.250000 0.500000 Ca\n0.150194 0.284783 0.709090 Ca\n0.836836 0.663164 0.500000 Ca\n0.349806 0.058896 0.134588 Ca\n0.498850 0.342316 0.735488 Ca\n0.058896 0.924308 0.709090 Ca\n0.650194 0.941104 0.865412 Ca\n0.426485 0.926485 0.500000 Ca\n0.606828 0.763362 0.264512 Ca\n0.575692 0.441104 0.290910 Ca\n0.263362 0.106828 0.264512 Ca\n0.924308 0.215217 0.865412 Ca\n0.441104 0.150194 0.865412 Ca\n0.626764 0.499021 0.701346 Ca\n0.297674 0.999020 0.872256 Ca\n0.163164 0.336836 0.500000 Ca\n0.726886 0.624194 0.500000 Sn\n0.362748 0.555432 0.500000 Sn\n0.327017 0.327017 0.000000 Sn\n0.827017 0.827017 0.000000 Sn\n0.375806 0.875806 0.102692 Sn\n0.462997 0.283953 0.500000 Sn\n0.962997 0.462997 0.179044 Sn\n0.055432 0.862748 0.500000 Sn\n0.911923 0.411923 0.323847 Sn\n0.444568 0.944568 0.807316 Sn\n0.904912 0.904912 0.000000 Sn\n0.588077 0.911923 0.500000 Sn\n0.226886 0.726886 0.102692 Sn\n0.716047 0.216047 0.179044 Sn\n0.137252 0.637252 0.192684 Sn\n0.595088 0.595088 0.000000 Sn\n0.773114 0.273114 0.897308 Sn\n0.862748 0.362748 0.807316 Sn\n0.124194 0.226886 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.944568 0.137252 0.500000 Sn\n0.273114 0.375806 0.500000 Sn\n0.404912 0.404912 0.000000 Sn\n0.095088 0.095088 0.000000 Sn\n0.624194 0.124194 0.897308 Sn\n0.250000 0.250000 0.000000 Sn\n0.037003 0.537003 0.820956 Sn\n0.783953 0.962997 0.500000 Sn\n0.216047 0.037003 0.500000 Sn\n0.875806 0.773114 0.500000 Sn\n0.672983 0.672983 0.000000 Sn\n0.411923 0.088077 0.500000 Sn\n0.555432 0.055432 0.192684 Sn\n0.000000 0.000000 0.000000 Sn\n0.088077 0.588077 0.676153 Sn\n0.283953 0.783953 0.820956 Sn\n0.637252 0.444568 0.500000 Sn\n0.172983 0.172983 0.000000 Sn\n0.750000 0.750000 0.000000 Sn\n0.537003 0.716047 0.500000 Sn\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Ca",
"Sn"
],
"chemical_system": "Ca-Sn",
"density": 3.778783289755136,
"density_atomic": 0.03209005233330078,
"volume": 3178.5551154789378,
"volume_molar": 18.766378743953155,
"formula_full": "Ca62 Sn40",
"formula_reduced": "Ca31Sn20",
"formula_anonymous": "A20B31",
"energy": -351.65525441,
"energy_per_atom": -3.4476005334313724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.65525441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.0481192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.095000Z",
"spacegroup": 140
}
]
}